#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011523.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2011523 loop_ _publ_author_name 'Yasuda, Nobuhiro' 'Uekusa, Hidehiro' 'Ohashi, Yuji' _publ_section_title ; 4-Vinylbenzoic acid and 9-vinylanthracene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1364 _journal_page_last 1366 _journal_paper_doi 10.1107/S0108270100010805 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C9 H8 O2' _chemical_formula_sum 'C9 H8 O2' _chemical_formula_weight 148.15 _chemical_melting_point 416 _chemical_name_common '4-vinylbenzoic acid' _chemical_name_systematic ; 4-vinylbenzoic acid ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 103.899(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.3945(9) _cell_length_b 6.4096(7) _cell_length_c 13.8798(14) _cell_measurement_reflns_used 9603 _cell_measurement_temperature 108(2) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 2.6 _cell_volume 724.94(13) _computing_cell_refinement PROCESS-AUTO _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'TEXSAN (Rigaku, 1999)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1998)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 108(2) _diffrn_detector_area_resol_mean 10 _diffrn_measured_fraction_theta_full .996 _diffrn_measured_fraction_theta_max .996 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'Oscillation Photograph' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku ratating anode Ultrax18' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0339 _diffrn_reflns_av_sigmaI/netI .0214 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 6316 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.59 _exptl_absorpt_coefficient_mu .096 _exptl_absorpt_correction_T_max .9720 _exptl_absorpt_correction_T_min .9520 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Higashi, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.357 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 312 _exptl_crystal_size_max .50 _exptl_crystal_size_mid .40 _exptl_crystal_size_min .30 _refine_diff_density_max .377 _refine_diff_density_min -.205 _refine_ls_extinction_coef .045(6) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 129 _refine_ls_number_reflns 1653 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all .0404 _refine_ls_R_factor_gt .0390 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.1621P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1072 _reflns_number_gt 1567 _reflns_number_total 1653 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ob1035.cif _cod_data_source_block I_108K _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2011523 _cod_database_fobs_code 2011523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+1/2, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .69007(10) .51215(12) .47417(6) .0283(2) Uani d . 1 . . O HO1 .627(4) .592(5) .503(2) .034 Uiso d P .51(2) . . H O2 .50393(9) .25638(13) .44913(6) .0257(2) Uani d . 1 . . O HO2 .452(4) .335(5) .475(2) .031 Uiso d P .49(2) . . H C1 .98244(11) -.06138(15) .34383(7) .0194(2) Uani d . 1 . . C C2 1.02545(11) .14209(16) .37601(7) .0214(2) Uani d . 1 . . C H2 1.1320(16) .195(2) .3756(10) .026 Uiso d . 1 . . H C3 .91517(12) .26869(16) .40778(7) .0209(2) Uani d . 1 . . C H3 .9440(16) .409(2) .4296(10) .025 Uiso d . 1 . . H C4 .75938(11) .19427(15) .40953(7) .0188(2) Uani d . 1 . . C C5 .71481(11) -.00747(15) .37755(7) .0201(2) Uani d . 1 . . C H5 .6087(16) -.059(2) .3796(10) .024 Uiso d . 1 . . H C6 .82498(12) -.13235(15) .34379(7) .0202(2) Uani d . 1 . . C H6 .7948(16) -.273(2) .3223(10) .024 Uiso d . 1 . . H C7 1.09875(12) -.20408(16) .31316(7) .0226(2) Uani d . 1 . . C H7 1.0512(16) -.329(2) .2846(10) .027 Uiso d . 1 . . H C8 1.25780(13) -.17151(18) .32344(8) .0261(3) Uani d . 1 . . C H8A 1.3130(18) -.044(2) .3520(11) .031 Uiso d . 1 . . H H8B 1.3260(18) -.276(2) .3040(11) .031 Uiso d . 1 . . H C9 .64314(12) .32874(15) .44628(7) .0198(2) Uani d . 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0320(4) .0198(4) .0366(4) -.0013(3) .0151(3) -.0032(3) O2 .0192(4) .0282(4) .0310(4) -.0003(3) .0083(3) -.0032(3) C1 .0184(4) .0226(5) .0168(4) .0003(3) .0034(3) -.0001(3) C2 .0180(4) .0248(5) .0212(5) -.0038(4) .0044(3) -.0023(4) C3 .0208(5) .0212(5) .0204(5) -.0036(4) .0045(3) -.0023(3) C4 .0185(5) .0202(5) .0173(4) .0006(3) .0032(3) .0010(3) C5 .0169(4) .0216(5) .0211(4) -.0009(3) .0032(3) .0013(3) C6 .0195(4) .0191(5) .0210(4) -.0015(3) .0028(3) -.0004(3) C7 .0224(5) .0238(5) .0217(5) .0003(4) .0054(4) -.0032(4) C8 .0224(5) .0298(5) .0270(5) .0022(4) .0077(4) -.0020(4) C9 .0203(4) .0196(5) .0193(5) .0003(3) .0044(3) .0013(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag HO1 O1 C9 119.6(19) ? HO2 O2 C9 113(2) ? C2 C1 C6 118.39(9) yes C2 C1 C7 122.23(9) yes C6 C1 C7 119.34(9) yes H2 C2 C3 119.5(8) ? H2 C2 C1 119.9(8) ? C3 C2 C1 120.59(9) yes H3 C3 C2 120.9(8) ? H3 C3 C4 118.7(8) ? C2 C3 C4 120.46(9) yes C5 C4 C3 119.57(9) yes C5 C4 C9 120.17(8) yes C3 C4 C9 120.26(9) yes H5 C5 C6 120.7(8) ? H5 C5 C4 119.6(8) ? C6 C5 C4 119.67(9) yes H6 C6 C5 119.8(8) ? H6 C6 C1 118.8(8) ? C5 C6 C1 121.28(9) yes H7 C7 C8 119.7(8) ? H7 C7 C1 114.1(8) ? C8 C7 C1 126.28(10) yes H8B C8 H8A 116.3(12) ? H8B C8 C7 120.8(9) ? H8A C8 C7 123.0(9) ? O2 C9 O1 123.38(9) yes O2 C9 C4 119.12(9) yes O1 C9 C4 117.50(9) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 HO1 . .89(4) yes O1 C9 . 1.2703(12) yes O2 HO2 . .80(4) yes O2 C9 . 1.2667(12) yes C1 C2 . 1.3975(14) yes C1 C6 . 1.3978(13) yes C1 C7 . 1.4734(14) yes C2 H2 . .958(14) ? C2 C3 . 1.3806(14) yes C3 H3 . .961(14) ? C3 C4 . 1.3978(13) yes C4 C5 . 1.3890(13) yes C4 C9 . 1.4813(13) yes C5 H5 . .958(13) ? C5 C6 . 1.3869(14) yes C6 H6 . .966(14) ? C7 H7 . .939(15) ? C7 C8 . 1.3248(14) yes C8 H8B . .963(15) ? C8 H8A . .975(15) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 HO1 O2 3_666 .89(4) 1.72(4) 2.6114(11) 176(3) yes O2 HO2 O1 3_666 .80(4) 1.82(4) 2.6114(11) 172(3) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C8 C7 C1 C2 9.06(16) yes O1 C9 C4 C3 .99(14) yes O2 C9 C4 C3 -178.52(8) yes